1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea

C20H15ClF2N2O2 — CID 46840694

IUPAC1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1cc(Cl)ccc1O)c1ccc(F)cc1F
InChIInChI=1S/C20H15ClF2N2O2/c21-14-6-9-19(26)13(10-14)12-25(18-8-7-15(22)11-17(18)23)20(27)24-16-4-2-1-3-5-16/h1-11,26H,12H2,(H,24,27)
InChIKeyDAEVSIRUBZOWPP-UHFFFAOYSA-N
MW388.80 g/mol
LogP5.56
Rot. Bonds4

About 1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea

1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea (PubChem CID 46840694) has the molecular formula C20H15ClF2N2O2 and a molecular weight of 388.80 g/mol. Its IUPAC name is 1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea.

Molecular Properties

Compound Name1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea
PubChem CID46840694
Molecular FormulaC20H15ClF2N2O2
Molecular Weight388.80 g/mol
Exact Mass388.08
IUPAC Name1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1cc(Cl)ccc1O)c1ccc(F)cc1F
InChIInChI=1S/C20H15ClF2N2O2/c21-14-6-9-19(26)13(10-14)12-25(18-8-7-15(22)11-17(18)23)20(27)24-16-4-2-1-3-5-16/h1-11,26H,12H2,(H,24,27)
InChIKeyDAEVSIRUBZOWPP-UHFFFAOYSA-N
XLogP5.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.80
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea?
The IUPAC name of 1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea (CID 46840694) is 1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea.
What is the SMILES notation for 1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea?
The canonical SMILES for 1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea is O=C(Nc1ccccc1)N(Cc1cc(Cl)ccc1O)c1ccc(F)cc1F.
What is the InChIKey of 1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea?
The InChIKey is DAEVSIRUBZOWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O2/c21-14-6-9-19(26)13(10-14)12-25(18-8-7-15(22)11-17(18)23)20(27)24-16-4-2-1-3-5-16/h1-11,26H,12H2,(H,24,27).
What are the key properties of 1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea?
1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea has a molecular weight of 388.80 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea is sourced from PubChem (CID 46840694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).